4-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide , CAS No.313262-41-8

CAS: 313262-41-8 Cat. No.: C950675 Molecular Weight: 309.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)C#N
• IUPAC Name: 4-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• InChIKey: VJXVBZJYHHVYAR-UHFFFAOYSA-N
• INCHI: 1S/C16H11N3O2S/c1-21-12-6-7-13-14(8-12)22-16(18-13)19-15(20)11-4-2-10(9-17)3-5-11/h2-8H,1H3,(H,18,19,20)
• Molecular Weight: 309.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzamides Benzoyl derivatives Benzonitriles Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Anisole - Benzonitrile - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Nitrile - Azacycle - Carbonitrile - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 309.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 309.057 Da
• Monoisotopic Mass: 309.057 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 456.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1